4-(1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 616746
• 分子式: C21H20N4S
• 平均质量: 360.4753
• 单一同位素质量: 360.14086766
• SMILES: c1(n2c(nc1c1ccc(cc1)C)scc2)CN1CC(C1)c1ccncc1
• Canonical SMILES: Cc1ccc(cc1)c1nc2n(c1CN1CC(C1)c1ccncc1)ccs2
• InChI: InChI=1S/C21H20N4S/c1-15-2-4-17(5-3-15)20-19(25-10-11-26-21(25)23-20)14-24-12-18(13-24)16-6-8-22-9-7-16/h2-11,18H,12-14H2,1H3
• InChIKey: OEGJLDPRMFIXIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 4-(1-{[6-(4-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}azetidin-3-yl)pyridine
• 别名: 6-(4-methylphenyl)-5-{[3-(4-pyridinyl)-1-azetidinyl]methyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1474481
• LogD (pH = 7.4): 2.931689
• Log P: 3.4850357
• 摩尔折射率: 116.9889 cm^3
• 极化性: 41.48807 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.11
• LOG S: -3.03
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 4